phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone

C18H19N3O2 — CID 125009346

IUPACphenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(c1ccccc1)N1CC2(CO[C@H](Cc3cncnc3)C2)C1
InChIInChI=1S/C18H19N3O2/c22-17(15-4-2-1-3-5-15)21-10-18(11-21)7-16(23-12-18)6-14-8-19-13-20-9-14/h1-5,8-9,13,16H,6-7,10-12H2/t16-/m1/s1
InChIKeyVBSFRIGWHCBPBU-MRXNPFEDSA-N
MW309.37 g/mol
LogP1.95
Rot. Bonds3

About phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone

phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 125009346) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID125009346
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Namephenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(c1ccccc1)N1CC2(CO[C@H](Cc3cncnc3)C2)C1
InChIInChI=1S/C18H19N3O2/c22-17(15-4-2-1-3-5-15)21-10-18(11-21)7-16(23-12-18)6-14-8-19-13-20-9-14/h1-5,8-9,13,16H,6-7,10-12H2/t16-/m1/s1
InChIKeyVBSFRIGWHCBPBU-MRXNPFEDSA-N
XLogP1.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 127252504
(2-methylpyrazol-3-yl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 110138594
oxan-4-yl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 125004221
(7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124960781
(4-fluorophenyl)-[(7R)-7-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124989124
pyrazin-2-yl-[(7S)-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124958270
(7R)-2-pyrimidin-2-yl-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 125014198
2-oxa-6-azaspiro[3.3]heptan-6-yl(phenyl)methanone
CID 170975673
2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138596
[(3R)-3-(pyrazin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone
CID 125015393
[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone
CID 131678653
(7S)-2-(2-methoxyethyl)-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124987304

Frequently Asked Questions

What is the IUPAC name of phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone (CID 125009346) is phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone is O=C(c1ccccc1)N1CC2(CO[C@H](Cc3cncnc3)C2)C1.
What is the InChIKey of phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is VBSFRIGWHCBPBU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-17(15-4-2-1-3-5-15)21-10-18(11-21)7-16(23-12-18)6-14-8-19-13-20-9-14/h1-5,8-9,13,16H,6-7,10-12H2/t16-/m1/s1.
What are the key properties of phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 309.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 125009346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).